N-(3-hydroxypropyl)-2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase ID: 213763
• Molecular Formular: C20H23NO5
• Molecular Mass: 357.40032
• Monoisotopic Mass: 357.15762284
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)NCCCO)C
• Canonical SMILES: OCCCNC(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C
• InChI: InChI=1S/C20H23NO5/c1-10-8-15-18(19-17(10)11(2)13(4)25-19)12(3)14(20(24)26-15)9-16(23)21-6-5-7-22/h8,22H,5-7,9H2,1-4H3,(H,21,23)
• InChIKey: TXAAKLARVGOKPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-2-{2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

Database IDs

• PubChem SID: 164269673
• PubChem CID: 4868892

CALCULATED PROPERTIES

• Acid pKa: 14.66236
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7747502
• LogD (pH = 7.4): 1.7747502
• Log P: 1.7747502
• Molar Refractivity: 98.4039 cm^3
• Polarizability: 38.247574 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds